5-(2,4-dimethylphenyl)heptan-2-one

C15H22O — CID 83927995

IUPAC5-(2,4-dimethylphenyl)heptan-2-one
SMILESCCC(CCC(C)=O)c1ccc(C)cc1C
InChIInChI=1S/C15H22O/c1-5-14(8-7-13(4)16)15-9-6-11(2)10-12(15)3/h6,9-10,14H,5,7-8H2,1-4H3
InChIKeyLFYQYLIALLAHHV-UHFFFAOYSA-N
MW218.34 g/mol
LogP4.17
Rot. Bonds5

About 5-(2,4-dimethylphenyl)heptan-2-one

5-(2,4-dimethylphenyl)heptan-2-one (PubChem CID 83927995) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 5-(2,4-dimethylphenyl)heptan-2-one.

Molecular Properties

Compound Name5-(2,4-dimethylphenyl)heptan-2-one
PubChem CID83927995
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name5-(2,4-dimethylphenyl)heptan-2-one
SMILESCCC(CCC(C)=O)c1ccc(C)cc1C
InChIInChI=1S/C15H22O/c1-5-14(8-7-13(4)16)15-9-6-11(2)10-12(15)3/h6,9-10,14H,5,7-8H2,1-4H3
InChIKeyLFYQYLIALLAHHV-UHFFFAOYSA-N
XLogP4.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

16-(2,4-dimethylphenyl)octadecanoic acid
CID 54024373
5-(2,3-dimethylphenyl)heptan-2-one
CID 83921989
5-(3,5-dimethylphenyl)heptan-2-one
CID 83922345
6-(2,5-dimethylphenyl)octan-3-one
CID 83928115
1-heptan-4-yl-2,4-dimethylbenzene
CID 142336118
5-(2,5-dimethylphenyl)-6-methylheptan-2-one
CID 86148672
2,4-dimethyl-1-undecan-5-ylbenzene
CID 123380808
5-(2-fluoro-4-methylphenyl)hexan-2-one
CID 83925693
methyl 2-(2,4-dimethylphenyl)butanoate
CID 62802002
ethyl 2-(2,4-dimethylphenyl)-3-methylbutanoate
CID 55120967
ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate
CID 102392309
(5S)-5-(2-hydroxy-5-methylphenyl)-6-methylheptan-2-one
CID 14889909

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylphenyl)heptan-2-one?
The IUPAC name of 5-(2,4-dimethylphenyl)heptan-2-one (CID 83927995) is 5-(2,4-dimethylphenyl)heptan-2-one.
What is the SMILES notation for 5-(2,4-dimethylphenyl)heptan-2-one?
The canonical SMILES for 5-(2,4-dimethylphenyl)heptan-2-one is CCC(CCC(C)=O)c1ccc(C)cc1C.
What is the InChIKey of 5-(2,4-dimethylphenyl)heptan-2-one?
The InChIKey is LFYQYLIALLAHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-5-14(8-7-13(4)16)15-9-6-11(2)10-12(15)3/h6,9-10,14H,5,7-8H2,1-4H3.
What are the key properties of 5-(2,4-dimethylphenyl)heptan-2-one?
5-(2,4-dimethylphenyl)heptan-2-one has a molecular weight of 218.34 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylphenyl)heptan-2-one is sourced from PubChem (CID 83927995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).